Au(100) surface reconstruction
Abstract
We study the structure of the reconstructed Au (100) surface, using a phenomenological Hamiltonian, including a many-body force term (the ``glue''), carefully optimized to account for a vast variety of properties of solid and liquid gold. The optimal atomic configuration of (100) slabs is obtained by a molecular-dynamics strategy. We find that the glue term drives the reconstruction into a denser, quasitriangular surface layer. By variation of cell size and atom number, the lowest-energy configuration is found to be roughly (1×5). and more precisely (34×5), close to (26×48) suggested by experiment.
- Publication:
-
Physical Review Letters
- Pub Date:
- August 1986
- DOI:
- 10.1103/PhysRevLett.57.719
- Bibcode:
- 1986PhRvL..57..719E
- Keywords:
-
- 68.35.Bs;
- 61.50.Lt;
- Structure of clean surfaces;
- Crystal binding;
- cohesive energy